A1BJV
Summary
| Name: | (4R)-4-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one |
| Formula: | C18 H20 F N5 O |
| Formal charge: | 0 |
| Formula weight: | 341.383 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4R)-4-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1-propylpyrrolidin-2-one |
| OpenEye OEToolkits | 3.1.0.0 | (4~{R})-4-[[(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)amino]methyl]-1-propyl-pyrrolidin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCCN1CC(CNc2ncnc3[NH]c4cc(F)ccc4c32)CC1=O |
| InChI | InChI | 1.06 | InChI=1S/C18H20FN5O/c1-2-5-24-9-11(6-15(24)25)8-20-17-16-13-4-3-12(19)7-14(13)23-18(16)22-10-21-17/h3-4,7,10-11H,2,5-6,8-9H2,1H3,(H2,20,21,22,23)/t11-/m1/s1 |
| InChIKey | InChI | 1.06 | MNKFCTCNHUFHIW-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCN1C[C@@H](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O |
| SMILES | CACTVS | 3.385 | CCCN1C[CH](CNc2ncnc3[nH]c4cc(F)ccc4c23)CC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCN1C[C@H](CC1=O)CNc2c3c4ccc(cc4[nH]c3ncn2)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCN1CC(CC1=O)CNc2c3c4ccc(cc4[nH]c3ncn2)F |
